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HEAS Data Platform · Materials Science Database

AcSi3NiIr

Alexandria ALEX

Alex-ID: agm005043651 · Space group: Cmcm (#63)

Basic Information

Formula
AcSi3NiIr
Alex-ID
agm005043651
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
233.58
ų
Cell a
6.1843
Å
Cell b
6.2746
Å
Cell c
6.7879
Å
α angle
117.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSi3NiIr
Ac
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-0.5266
eV/atom
Corrected total energy
-76.3639
eV
Raw total energy
-76.3639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
4.6616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_528_spg63

Decomposition

AcSi3Ni5 SiNi Ac(SiIr)2 AcSi3Ir

Computed at

2022-07-07 07:49:10.242610

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005043651).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005043651
data_agm005043651
_cell_length_a     6.18430
_cell_length_b     6.27462
_cell_length_c     6.78790
_cell_angle_alpha  117.52858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.57664
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.75000 0.25632 0.51263 1.00000
  Ac2 Ac 0.25000 0.74368 0.48737 1.00000
  Si1 Si 0.25000 0.28352 0.56704 1.00000
  Si2 Si 0.00000 0.23028 1.00000 1.00000
  Si3 Si 0.50000 0.76972 0.00000 1.00000
  Si4 Si 0.50000 0.23028 1.00000 1.00000
  Si5 Si 0.00000 0.76972 0.00000 1.00000
  Si6 Si 0.75000 0.71648 0.43296 1.00000
  Ni1 Ni 0.25000 0.45838 0.91675 1.00000
  Ni2 Ni 0.75000 0.54162 0.08325 1.00000
  Ir1 Ir 0.25000 0.09638 0.19277 1.00000
  Ir2 Ir 0.75000 0.90362 0.80723 1.00000
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